BioLiP

PDB

BioLiP

PDB CCD ID:

XFA

Number of entries in BioLiP:

Chemical formula:

C28 H31 Cl2 N5 O3

InChI:

InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)

InChIKey:

AOQCCSFIEWPXMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
OpenEye OEToolkits 1.9.2	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl
CACTVS 3.385	CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4

Name:

2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide

ChEMBL:

CHEMBL3545569

ZINC:

ZINC000199235011

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).